first commit!
Merge branch 'master' into ecp
This is just SCF. Still thinking about sohcore.
Only works for the spin-free case. A more general version of DF for 2-component next.
Thanks to Toru, finally got SCF.
Some cleanup.

Also regenerated interpolation files with many more terms in the complex error function expansion, but this didn't change the tabulated values at all.
Modified df.cc so that it calls ComplexERIBatch.

This intentionally breaks the test cases, but should be useful in getting London orbitals working.  Correct versions of the code are retained, but temporarily commented out.
Some updates; Integral is now a class template.

Apparently Integral needs to be a template, otherwise the derived classes try to override "virtual double* data(const int i)" with "DataType* data(const int i)".  Maybe there's another way around this.
Adding perform_VRR() for complex variables; not finished.

Generated file is commented out, because it won't compile until we deal with a type mismatch between the locations returned from Shell and the complex doubles it wants to manipulate.
Adding compute function for complex variables.

Most of this is copied from the real version and has yet to be verified.
Minor

Leave the working df code as default, with debugging aid commented out.
Define a new class sohcore_base, where e^{-\gamma^2 r^2}/r is evaluated instead of 1/r.
Created SONAIbatch
Merge branch 'master' of github.com:shiozaki/BAGEL into ecp

Conflicts:
	src/integral/Makefile.am
	src/integral/rys/eribatch_base.cc
Evaluated the easy one \exp{-\zeta r^2}/r in sonaibatch_base. Next is \exp{-\zeta r^2}/r^2.
Changed NAIBatch_base to CoulombBatch_base, SONAIBatch to NAIdampBatch, etc. NAIBatch’s compute is in CoulombBatch_energy. Now NAIBatch and NAIdampBatch are derived from CoulombBatch_energy.
Merge remote-tracking branch 'origin/master' into ecp

# By Shane Parker (6) and Toru Shiozaki (5)
# Via Shane Parker
* origin/master:
  compiles and runs with USE_SERVER_THREAD. fixes #23.
  check whether Fmatrices are used before updating their contents.
  Check to make sure rows of C’ contribute to sigma BEFORE computing the rows.
  including the unused and unfinished attempt at a rewrite of sigma_ab
  reorganize sparse matrix multiply with csr format
  add_strided_block in matrix_base
  some std::transform calls have been replaced by std::for_each
  further stabilized
  cleanup
  better runtime error message
  BFGS is now performed on ZRotFile. Replaces amat->exp() with diagonalization-based logic to make sure that there is no error.
compute_ssss and root_weight are now called in all derived classes
Updating VRR for London orbitals.

Even with a complex basis, a, b, c, and d should just be the centers of the Gaussians, so the data type can just be double.
Update to call ComplexERIBatch

Now that data_ is a pointer of type DataType* rather than double*, the previous interface didn't work.  New strategy is to call both ERIBatch and ComplexERIBatch, then
only use the former's results for subsequent calculations.  Activate line 48 in dfinttask_old.h in order to test.